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First-Principles Study on the Half-Metallicity of New MXene Materials Nd(2)NT(2) (T = OH, O, S, F, Cl, and Br)

This work systematically studied the structure, magnetic and electronic properties of the MXene materials Nd(2)N and Nd(2)NT(2) (T = OH, O, S, F, Cl, and Br) via first-principles calculations based on density functional theory. Results showed that Nd(2)NT(2) (T = OH, O, S, F, Cl, and Br) have half-m...

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Detalles Bibliográficos
Autores principales:	Yang, Kun, Ren, Shuning, Huang, Haishen, Wu, Bo, Shen, Guangxian, Zhou, Tingyan, Liu, Xiaoying
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2022
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8866706/ https://www.ncbi.nlm.nih.gov/pubmed/35223780 http://dx.doi.org/10.3389/fchem.2021.832449

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